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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF2_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.04925724; -1010.04926985; -1010.04927338; -1010.04928971; -1010.04925722; -1010.04926965; -1010.04927543; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF21_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.05324911; -1010.05320058; -1010.05319281; -1010.05318315; -1010.05315390; -1010.05315233; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF22_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.04877175; -1010.04876748; -1010.04879031; -1010.04877823; -1010.04876945; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF43 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5497916; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF40 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5487189; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF34 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.551444; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF4 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5504171; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF38 | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | B3LYP | 6-311+G(D,P) 6-311+G(3DF,2P) | -1012.5501814; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF38_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.05272514; -1010.05298400; -1010.05358218; -1010.05386104; -1010.05405727; -1010.05403191; -1010.05378045; -1010.05359451; -1010.05364138; -1010.05363813; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh | |||
 | 18-Jun-2026 | /9H2O/9Agua-BF3/acidity/gas CONF40_orca | Lamsabhi, Al Mokhtar; Yáñez, Manuel | Orca; 5.0.3; RELEASE | Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point; Single point | DFT | - | -1010.04903937; -1010.04920606; -1010.04959944; -1010.04961108; -1010.04961796; -1010.04965576; -1010.04980734; -1010.04983607; -1010.04978516; -1010.04979060; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh; Eh |
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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